Spectrum VF-NPL-QEHF003818 for sesamin

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
C20H18O6
354.110338296
O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5
PEYUIKBAABKQKQ-AFHBHXEDSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_145_p11_B08_POS_QEHF_486.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.131979254379596
0.7121501126062548
372.1441650390625
[M+NH4]+
12.77262250513735 ppm
-0.004753256937533479 Da